(8S)-N-[(1R)-1-(4-cyano-2-ethylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

C25H28N6O — CID 135302919

IUPAC(8S)-N-[(1R)-1-(4-cyano-2-ethylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESCCc1cc(C#N)ccc1[C@@H](C)NC(=O)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C25H28N6O/c1-3-18-12-17(13-26)4-5-19(18)16(2)30-24(32)21-7-11-31(14-25(21)8-9-25)23-20-6-10-27-22(20)28-15-29-23/h4-6,10,12,15-16,21H,3,7-9,11,14H2,1-2H3,(H,30,32)(H,27,28,29)/t16-,21-/m1/s1
InChIKeyVWTRTARUSXNTLB-IIBYNOLFSA-N
MW428.54 g/mol
LogP3.88
Rot. Bonds5

About (8S)-N-[(1R)-1-(4-cyano-2-ethylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

(8S)-N-[(1R)-1-(4-cyano-2-ethylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 135302919) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is (8S)-N-[(1R)-1-(4-cyano-2-ethylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[(1R)-1-(4-cyano-2-ethylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
PubChem CID135302919
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name(8S)-N-[(1R)-1-(4-cyano-2-ethylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESCCc1cc(C#N)ccc1[C@@H](C)NC(=O)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C25H28N6O/c1-3-18-12-17(13-26)4-5-19(18)16(2)30-24(32)21-7-11-31(14-25(21)8-9-25)23-20-6-10-27-22(20)28-15-29-23/h4-6,10,12,15-16,21H,3,7-9,11,14H2,1-2H3,(H,30,32)(H,27,28,29)/t16-,21-/m1/s1
InChIKeyVWTRTARUSXNTLB-IIBYNOLFSA-N
XLogP3.88
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (8S)-N-[(1R)-1-(4-cyano-2-ethylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-(4-cyano-2-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 153308856
(8S)-N-[1-(4-cyanophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 155173207
ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
CID 142408683
(2S)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid
CID 135289864
N-[(1S)-1-cyclobutyl-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 153308928
(8S)-N-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 135302978
N-[(1R)-2-hydroxy-1-pyridin-2-ylethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 153308920
N-[(3,3-difluorocyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 135289860
N-[(2R)-2-cyclopentyl-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 153308947
(3,3-difluorocyclobutyl)methyl (8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylate
CID 135303044
N-[[3,3-bis[fluoro(hydroxy)methyl]cyclobutyl]methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 135289854
N-(2-hydroxy-2-phenylethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 155173085

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(1R)-1-(4-cyano-2-ethylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The IUPAC name of (8S)-N-[(1R)-1-(4-cyano-2-ethylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (CID 135302919) is (8S)-N-[(1R)-1-(4-cyano-2-ethylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.
What is the SMILES notation for (8S)-N-[(1R)-1-(4-cyano-2-ethylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The canonical SMILES for (8S)-N-[(1R)-1-(4-cyano-2-ethylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is CCc1cc(C#N)ccc1[C@@H](C)NC(=O)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of (8S)-N-[(1R)-1-(4-cyano-2-ethylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The InChIKey is VWTRTARUSXNTLB-IIBYNOLFSA-N. The full InChI is InChI=1S/C25H28N6O/c1-3-18-12-17(13-26)4-5-19(18)16(2)30-24(32)21-7-11-31(14-25(21)8-9-25)23-20-6-10-27-22(20)28-15-29-23/h4-6,10,12,15-16,21H,3,7-9,11,14H2,1-2H3,(H,30,32)(H,27,28,29)/t16-,21-/m1/s1.
What are the key properties of (8S)-N-[(1R)-1-(4-cyano-2-ethylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
(8S)-N-[(1R)-1-(4-cyano-2-ethylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(1R)-1-(4-cyano-2-ethylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is sourced from PubChem (CID 135302919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).